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N-methyl-2,4-dioxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

ChemBase ID: 510078
Molecular Formular: C14H12N6O4
Molecular Mass: 328.28288
Monoisotopic Mass: 328.09200289
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N(Cc1nc(no1)c1cnccc1)C
Canonical SMILES:
CN(C(=O)c1c[nH]c(=O)[nH]c1=O)Cc1onc(n1)c1cccnc1
InChI:
InChI=1S/C14H12N6O4/c1-20(13(22)9-6-16-14(23)18-12(9)21)7-10-17-11(19-24-10)8-3-2-4-15-5-8/h2-6H,7H2,1H3,(H2,16,18,21,23)
InChIKey:
KZXCBBMGDUIQKR-UHFFFAOYSA-N

Cite this record

CBID:510078 http://www.chembase.cn/molecule-510078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-2,4-dioxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide
IUPAC Traditional name
N-methyl-2,4-dioxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-dihydropyrimidine-5-carboxamide
Synonyms
N-methyl-2,4-dioxo-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40468458 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.973734  H Acceptors
H Donor LogD (pH = 5.5) -0.54282016 
LogD (pH = 7.4) -0.5483104  Log P -0.5368996 
Molar Refractivity 91.4691 cm3 Polarizability 30.5276 Å3
Polar Surface Area 130.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.5  LOG S -2.48 
Polar Surface Area 137.84 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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